4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide

C28H37N5O4 — CID 69236334

IUPAC4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCC[C@H](N)C(=O)NCc1cccc(Nc2c(C(N)=O)cnc3cc(OCC)c(OCC)cc23)c1CC
InChIInChI=1S/C28H37N5O4/c1-5-10-21(29)28(35)32-15-17-11-9-12-22(18(17)6-2)33-26-19-13-24(36-7-3)25(37-8-4)14-23(19)31-16-20(26)27(30)34/h9,11-14,16,21H,5-8,10,15,29H2,1-4H3,(H2,30,34)(H,31,33)(H,32,35)/t21-/m0/s1
InChIKeyHZWPCMGPEDKPHY-NRFANRHFSA-N
MW507.64 g/mol
LogP4.18
Rot. Bonds13

About 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide

4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide (PubChem CID 69236334) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
PubChem CID69236334
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCC[C@H](N)C(=O)NCc1cccc(Nc2c(C(N)=O)cnc3cc(OCC)c(OCC)cc23)c1CC
InChIInChI=1S/C28H37N5O4/c1-5-10-21(29)28(35)32-15-17-11-9-12-22(18(17)6-2)33-26-19-13-24(36-7-3)25(37-8-4)14-23(19)31-16-20(26)27(30)34/h9,11-14,16,21H,5-8,10,15,29H2,1-4H3,(H2,30,34)(H,31,33)(H,32,35)/t21-/m0/s1
InChIKeyHZWPCMGPEDKPHY-NRFANRHFSA-N
XLogP4.18
TPSA141.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The IUPAC name of 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide (CID 69236334) is 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide is CCC[C@H](N)C(=O)NCc1cccc(Nc2c(C(N)=O)cnc3cc(OCC)c(OCC)cc23)c1CC.
What is the InChIKey of 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The InChIKey is HZWPCMGPEDKPHY-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-5-10-21(29)28(35)32-15-17-11-9-12-22(18(17)6-2)33-26-19-13-24(36-7-3)25(37-8-4)14-23(19)31-16-20(26)27(30)34/h9,11-14,16,21H,5-8,10,15,29H2,1-4H3,(H2,30,34)(H,31,33)(H,32,35)/t21-/m0/s1.
What are the key properties of 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 4.18, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide is sourced from PubChem (CID 69236334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).